2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole

C36H21N3OS — CID 155645288

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cccc2c1
InChIInChI=1S/C36H21N3OS/c1-2-10-25-22(8-1)9-7-13-30(25)39-31-18-16-23(35-37-28-11-3-5-14-33(28)40-35)20-26(31)27-21-24(17-19-32(27)39)36-38-29-12-4-6-15-34(29)41-36/h1-21H
InChIKeyGAXCCZFEMXHSBH-UHFFFAOYSA-N
MW543.65 g/mol
LogP10.02
Rot. Bonds3

About 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole (PubChem CID 155645288) has the molecular formula C36H21N3OS and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole
PubChem CID155645288
Molecular FormulaC36H21N3OS
Molecular Weight543.65 g/mol
Exact Mass543.14
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cccc2c1
InChIInChI=1S/C36H21N3OS/c1-2-10-25-22(8-1)9-7-13-30(25)39-31-18-16-23(35-37-28-11-3-5-14-33(28)40-35)20-26(31)27-21-24(17-19-32(27)39)36-38-29-12-4-6-15-34(29)41-36/h1-21H
InChIKeyGAXCCZFEMXHSBH-UHFFFAOYSA-N
XLogP10.02
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687
2-[1,5-Dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028267
3-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 132080931
3-[4-[2-(4-Fluorophenyl)-[1]benzothiolo[2,3-b]pyrazin-3-yl]phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,18(27),19,21,23,25-dodecaene
CID 134549901
11-[4-[2-[2,4,6-Tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 135252636
4-[4-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366211
4-[5-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366212
2-[6-(1,3-Benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645285
2-[6-(1,3-Benzoxazol-2-yl)-9-[3-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645292
2-[6-(1,3-Benzoxazol-2-yl)-9-[2-phenyl-4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645294
2-[6-(1,3-Benzoxazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645296
2-[6-(1,3-Benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645298

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole (CID 155645288) is 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole is c1ccc2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cccc2c1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole?
The InChIKey is GAXCCZFEMXHSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3OS/c1-2-10-25-22(8-1)9-7-13-30(25)39-31-18-16-23(35-37-28-11-3-5-14-33(28)40-35)20-26(31)27-21-24(17-19-32(27)39)36-38-29-12-4-6-15-34(29)41-36/h1-21H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole has a molecular weight of 543.65 g/mol, XLogP of 10.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-1-ylcarbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155645288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).